Documentation: advanced concepts of workchain design

docs/source/concepts/include/snippets/workflows/expose_inputs/child.py

@@ -7,17 +7,14 @@ class ChildWorkChain(WorkChain):
     @classmethod
     def define(cls, spec):
         super(ChildWorkChain, cls).define(spec)
-
         spec.input('a', valid_type=Int)
         spec.input('b', valid_type=Float)
         spec.input('c', valid_type=Bool)
-
+        spec.outline(cls.do_run)
         spec.output('d', valid_type=Int)
         spec.output('e', valid_type=Float)
         spec.output('f', valid_type=Bool)
 
-        spec.outline(cls.do_run)
-
     def do_run(self):
         self.out('d', self.inputs.a)
         self.out('e', self.inputs.b)

docs/source/concepts/include/snippets/workflows/expose_inputs/complex_parent.py

@@ -6,52 +6,21 @@ class ComplexParentWorkChain(WorkChain):
     @classmethod
     def define(cls, spec):
         super(ComplexParentWorkChain, cls).define(spec)
-
         spec.expose_inputs(ChildWorkChain, include=['a'])
-        spec.expose_inputs(
-            ChildWorkChain,
-            namespace='child_1',
-            exclude=['a']
-        )
-        spec.expose_inputs(
-            ChildWorkChain,
-            namespace='child_2',
-            exclude=['a']
-        )
-
+        spec.expose_inputs(ChildWorkChain, namespace='child_1', exclude=['a'])
+        spec.expose_inputs(ChildWorkChain, namespace='child_2', exclude=['a'])
+        spec.outline(cls.run_children, cls.finalize)
         spec.expose_outputs(ChildWorkChain, include=['e'])
-        spec.expose_outputs(
-            ChildWorkChain,
-            namespace='child_1',
-            exclude=['e'],
-        )
-        spec.expose_outputs(
-            ChildWorkChain,
-            namespace='child_2',
-            exclude=['e'],
-        )
+        spec.expose_outputs(ChildWorkChain, namespace='child_1', exclude=['e'])
+        spec.expose_outputs(ChildWorkChain, namespace='child_2', exclude=['e'])
 
-        spec.outline(cls.run_children, cls.finalize)
 
     def run_children(self):
-        return ToContext(
-            child_1=self.submit(
-                ChildWorkChain,
-                **self.exposed_inputs(
-                    ChildWorkChain,
-                    namespace='child_1'
-                )
-            ),
-            child_2=self.submit(
-                ChildWorkChain,
-                a=self.inputs.a,
-                **self.exposed_inputs(
-                    ChildWorkChain,
-                    namespace='child_2',
-                    agglomerate=False
-                )
-            )
-        )
+        child_1_inputs = self.exposed_inputs(ChildWorkChain, namespace='child_1')
+        child_2_inputs = self.exposed_inputs(ChildWorkChain, namespace='child_1', agglomerate=False)
+        child_1 = self.submit(ChildWorkChain, **child_1_inputs)
+        child_2 = self.submit(ChildWorkChain, **child_2_inputs, a=self.inputs.a)
+        return ToContext(child_1=child_1, child_2=child_2)
 
     def finalize(self):
         self.out_many(

docs/source/concepts/include/snippets/workflows/expose_inputs/run_complex.py

@@ -1,22 +1,20 @@
 #!/usr/bin/env runaiida
-
 from __future__ import print_function
 
 from aiida.orm.data.bool import Bool
 from aiida.orm.data.float import Float
 from aiida.orm.data.int import Int
 from aiida.work import run
-
 from complex_parent import ComplexParentWorkChain
 
 if __name__ == '__main__':
-    print(run(
+    result = run(
         ComplexParentWorkChain,
         a=Int(1),
         child_1=dict(b=Float(1.2), c=Bool(True)),
         child_2=dict(b=Float(2.3), c=Bool(False))
-    ))
-    # Result:
+    )
+    print(result)
     # {
     #     u'e': 1.2,
     #     u'child_1.d': 1, u'child_1.f': True,

docs/source/concepts/include/snippets/workflows/expose_inputs/run_simple.py

@@ -1,17 +1,13 @@
 #!/usr/bin/env runaiida
-
 from __future__ import print_function
 
 from aiida.orm.data.bool import Bool
 from aiida.orm.data.float import Float
 from aiida.orm.data.int import Int
 from aiida.work import run
-
 from simple_parent import SimpleParentWorkChain
 
 if __name__ == '__main__':
-    print(run(
-        SimpleParentWorkChain,
-        a=Int(1), b=Float(1.2), c=Bool(True)
-    ))
-    # Result: {u'e': 1.2, u'd': 1, u'f': True}
+    result = run(SimpleParentWorkChain, a=Int(1), b=Float(1.2), c=Bool(True))
+    print(result)
+    # {u'e': 1.2, u'd': 1, u'f': True}

docs/source/concepts/include/snippets/workflows/expose_inputs/simple_parent.py

@@ -1,27 +1,21 @@
 from aiida.work import ToContext, WorkChain, run
-
 from child import ChildWorkChain
 
+
 class SimpleParentWorkChain(WorkChain):
+
     @classmethod
     def define(cls, spec):
         super(SimpleParentWorkChain, cls).define(spec)
-
         spec.expose_inputs(ChildWorkChain)
         spec.expose_outputs(ChildWorkChain)
-
         spec.outline(cls.run_child, cls.finalize)
 
     def run_child(self):
-        return ToContext(child=self.submit(
-            ChildWorkChain,
-            **self.exposed_inputs(ChildWorkChain)
-        ))
+        child = self.submit(ChildWorkChain, **self.exposed_inputs(ChildWorkChain))
+        return ToContext(child=child)
 
     def finalize(self):
         self.out_many(
-            self.exposed_outputs(
-                self.ctx.child,
-                ChildWorkChain
-            )
+            self.exposed_outputs(self.ctx.child, ChildWorkChain)
         )

docs/source/concepts/include/snippets/workflows/workchains/run_workchain_submit_append.py

@@ -0,0 +1,21 @@
+from aiida.orm.data.int import Int
+from aiida.work.workchain import WorkChain, ToContext, append_
+
+class SomeWorkChain(WorkChain):
+
+    @classmethod
+    def define(cls, spec):
+        super(SomeWorkChain, cls).define(spec)
+        spec.outline(
+            cls.submit_workchains,
+            cls.inspect_workchains,
+        )
+
+    def submit_workchains(self)
+    	for i in range(3):
+        	future = self.submit(SomeWorkChain)
+        	self.to_context(workchains=append_(future))
+
+    def inspect_workchains(self)
+    	for workchain in self.ctx.workchains:
+        	assert workchain.is_finished_ok

docs/source/concepts/include/snippets/workflows/workchains/run_workchain_submit_complete.py

@@ -0,0 +1,19 @@
+from aiida.orm.data.int import Int
+from aiida.work.workchain import WorkChain, ToContext
+
+class SomeWorkChain(WorkChain):
+
+    @classmethod
+    def define(cls, spec):
+        super(SomeWorkChain, cls).define(spec)
+        spec.outline(
+            cls.submit_workchain,
+            cls.inspect_workchain,
+        )
+
+    def submit_workchain(self)
+        future = self.submit(SomeWorkChain)
+        return ToContext(workchain=future)
+
+    def inspect_workchain(self)
+        assert self.ctx.workchain.is_finished_ok

docs/source/concepts/include/snippets/workflows/workchains/run_workchain_submit_parallel.py

@@ -0,0 +1,23 @@
+from aiida.orm.data.int import Int
+from aiida.work.workchain import WorkChain, ToContext
+
+class SomeWorkChain(WorkChain):
+
+    @classmethod
+    def define(cls, spec):
+        super(SomeWorkChain, cls).define(spec)
+        spec.outline(
+            cls.submit_workchains,
+            cls.inspect_workchains,
+        )
+
+    def submit_workchains(self)
+    	for i in range(3):
+        	future = self.submit(SomeWorkChain)
+        	key = 'workchain_{}'.format(i)
+        	self.to_context(key=future)
+
+    def inspect_workchains(self)
+    	for i in range(3):
+        	key = 'workchain_{}'.format(i)
+        	assert self.ctx[key].is_finished_ok

docs/source/concepts/include/snippets/workflows/workfunctions/example_problem_workfunction_run.py

@@ -0,0 +1,17 @@
+from aiida.work.launch import run_get_node, run_get_pid
+from aiida.work.workfunctions import workfunction
+
+a = 1
+b = 2
+
+@workfunction
+def add(a, b):
+    return a + b
+
+# Passing inputs as arguments
+result, node = run_get_node(add, a, b)
+result, pid = run_get_pid(add, a, b)
+
+# Passing inputs as keyword arguments
+result, node = run_get_node(add, a=a, b=b)
+result, pid = run_get_pid(add, a=a, b=b)